2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide

C11H12ClF3N2O — CID 103370956

IUPAC2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1ccc(Cl)c(C)c1)C(F)(F)F
InChIInChI=1S/C11H12ClF3N2O/c1-6-4-7(2-3-9(6)12)18-5-8(10(16)17)11(13,14)15/h2-4,8H,5H2,1H3,(H3,16,17)
InChIKeyFNUHRGYRIZSXOT-UHFFFAOYSA-N
MW280.68 g/mol
LogP3.14
Rot. Bonds4

About 2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide

2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370956) has the molecular formula C11H12ClF3N2O and a molecular weight of 280.68 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370956
Molecular FormulaC11H12ClF3N2O
Molecular Weight280.68 g/mol
Exact Mass280.06
IUPAC Name2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1ccc(Cl)c(C)c1)C(F)(F)F
InChIInChI=1S/C11H12ClF3N2O/c1-6-4-7(2-3-9(6)12)18-5-8(10(16)17)11(13,14)15/h2-4,8H,5H2,1H3,(H3,16,17)
InChIKeyFNUHRGYRIZSXOT-UHFFFAOYSA-N
XLogP3.14
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide (CID 103370956) is 2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COc1ccc(Cl)c(C)c1)C(F)(F)F.
What is the InChIKey of 2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is FNUHRGYRIZSXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O/c1-6-4-7(2-3-9(6)12)18-5-8(10(16)17)11(13,14)15/h2-4,8H,5H2,1H3,(H3,16,17).
What are the key properties of 2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 280.68 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylphenoxy)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).